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MMsINC code: MMs01306036

Type: Ionized
Formula: C₂₀H₂₄FN₂O₂+

SMILES:

Fc1ccccc1C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C

InChI:

InChI=1/C20H23FN2O2/c1-15(22-20(24)17-9-5-6-10-18(17)21)19(16-7-3-2-4-8-16)23-11-13-25-14-12-23/h2-10,15,19H,11-14H2,1H3,(H,22,24)/p+1/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5486 kcal/mol

Physical Properties
Molecular Weight: 343.422 g/mol	logS: -4.08608	SlogP: 1.6959	Reactive groups: 0

Topological Properties
Globularity: 0.133512	Sterimol/B1: 2.0266	Sterimol/B2: 2.57847	Sterimol/B3: 4.75863
Sterimol/B4: 8.42417	Sterimol/L: 16.6613

Surface and Volume Properties
Accessible surface: 586.77	Positive charged surface: 396.593	Negative charged surface: 190.177	Volume: 340.375
Hydrophobic surface: 533.257	Hydrophilic surface: 53.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01306035
ENAMINE-ZINC03206173